Atmospheric pressure chemical ionisation mass spectrometry analysis linked with chemometrics for food classification – a case study: geographical provenance and cultivar classification of monovarietal clarified apple juices
In the present work, we have evaluated for first time the feasibility of APCI-MS volatile compound fingerprinting in conjunction with chemometrics (PLS-DA) as a new strategy for rapid and non-destructive food classification. For this purpose 202 clarified monovarietal juices extracted from apples di...
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| Format: | Article |
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Elsevier
2014
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| Online Access: | https://eprints.nottingham.ac.uk/2631/ |
| _version_ | 1848790834774802432 |
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| author | Gan, Heng-Hui Soukoulis, Christos Fisk, Ian D. |
| author_facet | Gan, Heng-Hui Soukoulis, Christos Fisk, Ian D. |
| author_sort | Gan, Heng-Hui |
| building | Nottingham Research Data Repository |
| collection | Online Access |
| description | In the present work, we have evaluated for first time the feasibility of APCI-MS volatile compound fingerprinting in conjunction with chemometrics (PLS-DA) as a new strategy for rapid and non-destructive food classification. For this purpose 202 clarified monovarietal juices extracted from apples differing in their botanical and geographical origin were used for evaluation of the performance of APCI-MS as a classification tool. For an independent test set PLS-DA analyses of pre-treated spectral data gave 100% and 94.2% correct classification rate for the classification by cultivar and geographical origin, respectively. Moreover, PLS-DA analysis of APCI-MS in conjunction with GC-MS data revealed that masses within the spectral ACPI-MS data set were related with parent ions or fragments of alkyesters, carbonyl compounds (hexanal, trans-2-hexenal) and alcohols (1-hexanol, 1-butanol, cis-3-hexenol) and had significant discriminating power both in terms of cultivar and geographical origin. |
| first_indexed | 2025-11-14T18:18:55Z |
| format | Article |
| id | nottingham-2631 |
| institution | University of Nottingham Malaysia Campus |
| institution_category | Local University |
| last_indexed | 2025-11-14T18:18:55Z |
| publishDate | 2014 |
| publisher | Elsevier |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | nottingham-26312020-05-04T16:42:26Z https://eprints.nottingham.ac.uk/2631/ Atmospheric pressure chemical ionisation mass spectrometry analysis linked with chemometrics for food classification – a case study: geographical provenance and cultivar classification of monovarietal clarified apple juices Gan, Heng-Hui Soukoulis, Christos Fisk, Ian D. In the present work, we have evaluated for first time the feasibility of APCI-MS volatile compound fingerprinting in conjunction with chemometrics (PLS-DA) as a new strategy for rapid and non-destructive food classification. For this purpose 202 clarified monovarietal juices extracted from apples differing in their botanical and geographical origin were used for evaluation of the performance of APCI-MS as a classification tool. For an independent test set PLS-DA analyses of pre-treated spectral data gave 100% and 94.2% correct classification rate for the classification by cultivar and geographical origin, respectively. Moreover, PLS-DA analysis of APCI-MS in conjunction with GC-MS data revealed that masses within the spectral ACPI-MS data set were related with parent ions or fragments of alkyesters, carbonyl compounds (hexanal, trans-2-hexenal) and alcohols (1-hexanol, 1-butanol, cis-3-hexenol) and had significant discriminating power both in terms of cultivar and geographical origin. Elsevier 2014-03-01 Article PeerReviewed Gan, Heng-Hui, Soukoulis, Christos and Fisk, Ian D. (2014) Atmospheric pressure chemical ionisation mass spectrometry analysis linked with chemometrics for food classification – a case study: geographical provenance and cultivar classification of monovarietal clarified apple juices. Food Chemistry, 146 . pp. 149-156. ISSN 0308-8146 http://www.sciencedirect.com/science/article/pii/S0308814613012673 doi:10.1016/j.foodchem.2013.09.024 doi:10.1016/j.foodchem.2013.09.024 |
| spellingShingle | Gan, Heng-Hui Soukoulis, Christos Fisk, Ian D. Atmospheric pressure chemical ionisation mass spectrometry analysis linked with chemometrics for food classification – a case study: geographical provenance and cultivar classification of monovarietal clarified apple juices |
| title | Atmospheric pressure chemical ionisation mass spectrometry analysis linked with chemometrics for food classification – a case study: geographical provenance and cultivar classification of monovarietal clarified apple juices |
| title_full | Atmospheric pressure chemical ionisation mass spectrometry analysis linked with chemometrics for food classification – a case study: geographical provenance and cultivar classification of monovarietal clarified apple juices |
| title_fullStr | Atmospheric pressure chemical ionisation mass spectrometry analysis linked with chemometrics for food classification – a case study: geographical provenance and cultivar classification of monovarietal clarified apple juices |
| title_full_unstemmed | Atmospheric pressure chemical ionisation mass spectrometry analysis linked with chemometrics for food classification – a case study: geographical provenance and cultivar classification of monovarietal clarified apple juices |
| title_short | Atmospheric pressure chemical ionisation mass spectrometry analysis linked with chemometrics for food classification – a case study: geographical provenance and cultivar classification of monovarietal clarified apple juices |
| title_sort | atmospheric pressure chemical ionisation mass spectrometry analysis linked with chemometrics for food classification – a case study: geographical provenance and cultivar classification of monovarietal clarified apple juices |
| url | https://eprints.nottingham.ac.uk/2631/ https://eprints.nottingham.ac.uk/2631/ https://eprints.nottingham.ac.uk/2631/ |